Representing individual electronic states for machine learning GW band structures of 2D materials

TL;DR

This paper introduces a new machine learning approach using specialized electronic state representations to accurately predict quasiparticle energies in 2D materials, significantly reducing computational costs.

Contribution

It develops energy decomposed operator matrix element and radial density of states fingerprints for machine learning electronic states from DFT data, enabling accurate GW band structure predictions.

Findings

Mean absolute error of 0.14 eV in predicting quasiparticle energies.

Including dielectric constant reduces error by 30%.

Method enables efficient estimation of GW band structures from DFT calculations.

Abstract

Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine leaning state-specific electronic properties. Specifically, we construct a fingerprint based on energy decomposed operator matrix elements (ENDOME) and radially decomposed projected density of states (RAD-PDOS), which are both obtainable from a standard density functional theory (DFT) calculation. Using such fingerprints we train a gradient boosting model on a set of 46k G$_0$W$_0$ quasiparticle energies. The resulting model predicts the self-energy correction of states in materials not seen by the model with a mean absolute error of 0.14 eV. By including the material's calculated dielectric constant in the fingerprint the error can be further reduced by 30%, which we find is due to an enhanced ability to learn the correlation/screening part of the self-energy. Our work paves the way for accurate estimates of quasiparticle band structures at the cost of a standard DFT calculation.